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BioLiP

PDB CCD ID: JWC
Number of entries in BioLiP: 4
Chemical formula: C18 H19 N7 O2
InChI: InChI=1S/C18H19N7O2/c1-27-18-15(22-13(10-21-18)11-4-5-11)17(26)20-8-6-14-23-16(25-24-14)12-3-2-7-19-9-12/h2-3,7,9-11H,4-6,8H2,1H3,(H,20,26)(H,23,24,25)
InChIKey: HRLMKMIYCGADFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ncc(nc1C(=O)NCCc1nc(n[NH]1)c1cnccc1)C1CC1
CACTVS 3.385COc1ncc(nc1C(=O)NCCc2[nH]nc(n2)c3cccnc3)C4CC4
OpenEye OEToolkits 2.0.7COc1c(nc(cn1)C2CC2)C(=O)NCCc3[nH]nc(n3)c4cccnc4
Name:6-cyclopropyl-3-methoxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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